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Ignore imaginary part of the density when calculating mu

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Hermann Schnait 2019-06-24 10:03:43 +02:00
parent 810b315c92
commit f695ccac7a
1 changed files with 32 additions and 26 deletions
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18
python/sumk_dft.py
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@ -667,7 +667,7 @@ class SumkDFT(object):
return Sigma_out return Sigma_out
def extract_G_loc(self, mu=None, iw_or_w='iw', with_Sigma=True, with_dc=True, broadening=None, def extract_G_loc(self, mu=None, iw_or_w='iw', with_Sigma=True, with_dc=True, broadening=None,
transform_to_solver_blocks=True): transform_to_solver_blocks=True, show_warnings=True):
r""" r"""
Extracts the local downfolded Green function by the Brillouin-zone integration of the lattice Green's function. Extracts the local downfolded Green function by the Brillouin-zone integration of the lattice Green's function.
@ -686,6 +686,9 @@ class SumkDFT(object):
transform_to_solver_blocks : bool, optional transform_to_solver_blocks : bool, optional
If True (default), the returned G_loc will be transformed to the block structure ``gf_struct_solver``, If True (default), the returned G_loc will be transformed to the block structure ``gf_struct_solver``,
else it will be in ``gf_struct_sumk``. else it will be in ``gf_struct_sumk``.
show_warnings : bool, optional
Displays warning messages during transformation
(Only effective if transform_to_solver_blocks = True
Returns Returns
------- -------
@ -753,11 +756,11 @@ class SumkDFT(object):
icrsh, gf, direction='toLocal') icrsh, gf, direction='toLocal')
if transform_to_solver_blocks: if transform_to_solver_blocks:
return self.transform_to_solver_blocks(G_loc) return self.transform_to_solver_blocks(G_loc, show_warnings=show_warnings)
return G_loc return G_loc
def transform_to_solver_blocks(self, G_loc, G_out=None): def transform_to_solver_blocks(self, G_loc, G_out=None, show_warnings = True):
""" transform G_loc from sumk to solver space """ transform G_loc from sumk to solver space
Parameters Parameters
@ -794,7 +797,8 @@ class SumkDFT(object):
ish_from=self.inequiv_to_corr[ish], ish_from=self.inequiv_to_corr[ish],
ish_to=ish, ish_to=ish,
space_from='sumk', space_from='sumk',
G_out=G_out[ish]) G_out=G_out[ish],
show_warnings = show_warnings)
# return only the inequivalent shells: # return only the inequivalent shells:
return G_out return G_out
@ -1808,8 +1812,10 @@ class SumkDFT(object):
# collect data from mpi: # collect data from mpi:
dens = mpi.all_reduce(mpi.world, dens, lambda x, y: x + y) dens = mpi.all_reduce(mpi.world, dens, lambda x, y: x + y)
mpi.barrier() mpi.barrier()
import numpy as np
return dens if np.abs(np.imag(dens)) > 1e-20:
mpi.report("Warning: Imaginary part in density will be ignored ({})".format(str(np.abs(np.imag(dens)))))
return np.real(dens)
def set_mu(self, mu): def set_mu(self, mu):
r""" r"""